310060 Catalytic Pathways Identification of Glycerol Steam Reforming Based On a Dual-Active-Site Mechanism

Tuesday, November 5, 2013: 1:10 PM
Union Square 11 (Hilton)
Ray Chang1, Yu-Chuan Lin1, L. T. Fan2, Shahram R. Shafie2, Botond Bertok3 and Ferenc Friedler3, (1)Chemical Engineering and Materials Science, Yuan Ze University, Chungli, Taiwan, (2)Chemical Engineering, Kansas State University, Manhattan, KS, (3)Department of Computer Science and Systems Technology, University of Pannonia, Veszprem, Hungary

Glycerol is a waste by-product from the transesterification involved in biodiesel synthesis. Converting it to high value-added products can ease its over-supply. This can be accomplished by reforming glycerol into high purity hydrogen for which nickel-based catalysts are most often deployed. Nevertheless, the coexistence of both acidic and basic active sites renders it difficult to gain in-depth understanding of its reaction pathways. Exhaustive identification of feasible pathways allows us to design a Ni catalyst, thereby facilitating the practical implementation of glycerol steam reforming. The current contribution explores nineteen reaction steps, including the most abundant intermediates derived from glycerol, based on a dual-active site mechanism adapted from Cheng et al. (2011). Six independent pathways and twenty-one acyclic pathways have been generated through a graph-theoretic method based on P-graphs within one second on a PC (Pentium 4, CPU 3.06 GHz, and 1 GB RAM). This makes it possible to establish a kinetic model via analysis based on the Langmuir-Hinshelwood formalism, thereby providing a platform for rational catalyst design. 

Reference:

K.C. Cheng, Y. F. Say, and A. A. Adesina, Catalysis Today 178 (2011) 25-33.


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